[2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate

C25H20F3NO6S — CID 87048115

IUPAC[2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate
SMILESCOc1cccc(C(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H20F3NO6S/c1-33-19-6-4-5-16(13-19)21(30)14-34-24(32)20-7-2-3-8-22(20)36-15-23(31)29-17-9-11-18(12-10-17)35-25(26,27)28/h2-13H,14-15H2,1H3,(H,29,31)
InChIKeyPGKLTGARRKJYRR-UHFFFAOYSA-N
MW519.50 g/mol
LogP5.36
Rot. Bonds10

About [2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate

[2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate (PubChem CID 87048115) has the molecular formula C25H20F3NO6S and a molecular weight of 519.50 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate
PubChem CID87048115
Molecular FormulaC25H20F3NO6S
Molecular Weight519.50 g/mol
Exact Mass519.10
IUPAC Name[2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate
SMILESCOc1cccc(C(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H20F3NO6S/c1-33-19-6-4-5-16(13-19)21(30)14-34-24(32)20-7-2-3-8-22(20)36-15-23(31)29-17-9-11-18(12-10-17)35-25(26,27)28/h2-13H,14-15H2,1H3,(H,29,31)
InChIKeyPGKLTGARRKJYRR-UHFFFAOYSA-N
XLogP5.36
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate with MolForge

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Related Compounds

[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42104493
[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106602
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42970808
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42986577
(1-amino-1-oxopropan-2-yl) 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42898886
[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106587
(2-anilino-2-oxoethyl) 2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106297
(3,3-dimethyl-2-oxobutyl) 2-(2-anilino-2-oxoethyl)sulfanylbenzoate
CID 17497401
[2-(4-methoxyanilino)-2-oxoethyl] 2-methylsulfanylbenzoate
CID 2540210
[2-(3-methoxyphenyl)-2-oxoethyl] 2-benzamidobenzoate
CID 1217734
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 29142837
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 42114273

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate?
The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate (CID 87048115) is [2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate.
What is the SMILES notation for [2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate?
The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate is COc1cccc(C(=O)COC(=O)c2ccccc2SCC(=O)Nc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate?
The InChIKey is PGKLTGARRKJYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3NO6S/c1-33-19-6-4-5-16(13-19)21(30)14-34-24(32)20-7-2-3-8-22(20)36-15-23(31)29-17-9-11-18(12-10-17)35-25(26,27)28/h2-13H,14-15H2,1H3,(H,29,31).
What are the key properties of [2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate?
[2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate has a molecular weight of 519.50 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-2-oxoethyl] 2-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]sulfanylbenzoate is sourced from PubChem (CID 87048115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).